SEQ2FUN

BioLiP

PDB CCD ID: A1ALW
Number of entries in BioLiP: 1
Chemical formula: C25 H34 F N5 O3
InChI: InChI=1S/C25H34FN5O3/c1-15(2)11-21(25(34)30-20(13-27)12-18-9-10-28-23(18)32)31-24(33)17-5-3-16(4-6-17)19-7-8-22(26)29-14-19/h3-8,14-15,18,20-21,23,28,32H,9-13,27H2,1-2H3,(H,30,34)(H,31,33)/t18-,20+,21-,23+/m0/s1
InChIKey: AGFPLVUVLJRIIL-DEXHYYOUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1ccc(F)nc1)CN
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCN[C@@H]1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[CH](CN)C[CH]3CCN[CH]3O
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[C@@H](CN)C[C@@H]3CCN[C@@H]3O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F
Name:N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).